REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zos_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGIIAAMP EELAYLVQHL DNTQEQVVLG NTYHTGTIAS HEVVLVESGI DATA SEQUENCE GKVMSAMSVA ILADHFQVDA LINTGSAGAV AEGIAVGDVV IADKLAYHDV DATA SEQUENCE DVTAFGYAYG QMAQQPLYFE SDKTFVAQIQ ESLSQLDQNW HLGLIATGDS DATA SEQUENCE FVAGNDKIEA IKSHFPEVLA VEMEGAAIAQ AAHTLNLPVL VIRAMSDNAN DATA SEQUENCE HEANIFFDEF IIEAGRRSAQ VLLAFLKALD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 K N 1.925 122.369 120.400 0.074 0.000 2.263 2 K HA 0.723 5.022 4.320 -0.035 0.000 0.272 2 K C -1.700 174.940 176.600 0.066 0.000 1.033 2 K CA -0.470 55.862 56.287 0.074 0.000 0.884 2 K CB 0.884 33.437 32.500 0.090 0.000 1.107 2 K HN 0.686 nan 8.250 nan 0.000 0.460 3 I N 3.392 123.987 120.570 0.042 0.000 2.339 3 I HA 0.273 4.422 4.170 -0.035 0.000 0.290 3 I C 0.611 176.753 176.117 0.043 0.000 0.994 3 I CA -0.911 60.413 61.300 0.040 0.000 1.191 3 I CB 1.850 39.839 38.000 -0.018 0.000 1.343 3 I HN 0.675 nan 8.210 nan 0.000 0.458 4 G N 7.377 116.214 108.800 0.062 0.000 2.325 4 G HA2 0.646 4.585 3.960 -0.035 0.000 0.298 4 G HA3 0.646 4.585 3.960 -0.035 0.000 0.298 4 G C -0.531 174.397 174.900 0.045 0.000 1.134 4 G CA -0.361 44.769 45.100 0.050 0.000 0.876 4 G HN 0.526 nan 8.290 nan 0.000 0.452 5 I N 2.813 123.398 120.570 0.024 0.000 2.389 5 I HA 0.361 4.510 4.170 -0.035 0.000 0.288 5 I C -0.382 175.741 176.117 0.009 0.000 0.999 5 I CA -0.553 60.760 61.300 0.021 0.000 1.129 5 I CB 1.875 39.883 38.000 0.014 0.000 1.288 5 I HN 0.219 nan 8.210 nan 0.000 0.444 6 I N 5.633 126.213 120.570 0.017 0.000 2.404 6 I HA 0.690 4.840 4.170 -0.035 0.000 0.293 6 I C -0.035 176.089 176.117 0.011 0.000 0.992 6 I CA -0.451 60.854 61.300 0.007 0.000 1.149 6 I CB 1.938 39.949 38.000 0.019 0.000 1.315 6 I HN 0.596 nan 8.210 nan 0.000 0.446 7 A N 3.859 126.681 122.820 0.003 0.000 2.393 7 A HA 0.796 5.096 4.320 -0.035 0.000 0.306 7 A C 0.466 178.063 177.584 0.021 0.000 1.050 7 A CA -0.266 51.782 52.037 0.019 0.000 0.724 7 A CB 1.652 20.661 19.000 0.016 0.000 1.248 7 A HN 0.853 nan 8.150 nan 0.000 0.424 8 A N 2.276 125.123 122.820 0.044 0.000 1.897 8 A HA 0.277 4.576 4.320 -0.035 0.000 0.215 8 A C 0.982 178.597 177.584 0.050 0.000 1.181 8 A CA 1.204 53.269 52.037 0.048 0.000 0.620 8 A CB -0.240 18.801 19.000 0.069 0.000 0.821 8 A HN 0.782 nan 8.150 nan 0.000 0.443 9 M N -1.364 118.278 119.600 0.069 0.000 2.662 9 M HA 0.315 4.774 4.480 -0.035 0.000 0.310 9 M C -1.833 174.494 176.300 0.045 0.000 1.204 9 M CA -2.204 53.137 55.300 0.069 0.000 0.891 9 M CB 2.102 34.775 32.600 0.121 0.000 1.732 9 M HN -0.132 nan 8.290 nan 0.000 0.467 10 P HA -0.174 nan 4.420 nan 0.000 0.216 10 P C 0.434 177.745 177.300 0.019 0.000 1.150 10 P CA 1.743 64.856 63.100 0.020 0.000 0.837 10 P CB 0.118 31.830 31.700 0.020 0.000 0.786 11 E N 0.328 120.542 120.200 0.023 0.000 2.209 11 E HA -0.167 4.162 4.350 -0.035 0.000 0.196 11 E C 1.767 178.382 176.600 0.023 0.000 0.993 11 E CA 1.107 57.515 56.400 0.013 0.000 0.819 11 E CB -0.594 29.099 29.700 -0.013 0.000 0.745 11 E HN 0.530 nan 8.360 nan 0.000 0.477 12 E N -0.724 119.496 120.200 0.035 0.000 2.474 12 E HA 0.041 4.371 4.350 -0.035 0.000 0.194 12 E C 1.151 177.773 176.600 0.036 0.000 1.041 12 E CA 0.055 56.479 56.400 0.040 0.000 0.874 12 E CB 0.334 30.067 29.700 0.056 0.000 0.914 12 E HN 0.100 nan 8.360 nan 0.000 0.498 13 L N -0.378 120.856 121.223 0.019 0.000 2.642 13 L HA 0.326 4.646 4.340 -0.035 0.000 0.233 13 L C 1.914 178.771 176.870 -0.022 0.000 1.077 13 L CA 0.499 55.331 54.840 -0.012 0.000 0.879 13 L CB 0.135 42.161 42.059 -0.055 0.000 1.151 13 L HN 0.011 nan 8.230 nan 0.000 0.495 14 A N -0.258 122.566 122.820 0.006 0.000 1.884 14 A HA -0.364 3.935 4.320 -0.035 0.000 0.219 14 A C 2.213 179.829 177.584 0.053 0.000 1.197 14 A CA 2.444 54.487 52.037 0.008 0.000 0.637 14 A CB -1.305 17.715 19.000 0.033 0.000 0.827 14 A HN 0.566 nan 8.150 nan 0.000 0.450 15 Y N 0.382 120.687 120.300 0.007 0.000 2.128 15 Y HA -0.206 4.326 4.550 -0.030 0.000 0.284 15 Y C 2.075 178.055 175.900 0.134 0.000 1.154 15 Y CA 2.037 60.189 58.100 0.085 0.000 1.149 15 Y CB -0.305 38.195 38.460 0.066 0.000 0.976 15 Y HN 0.244 nan 8.280 nan 0.000 0.505 16 L N -1.395 119.904 121.223 0.128 0.000 2.046 16 L HA -0.227 4.093 4.340 -0.035 0.000 0.208 16 L C 2.329 179.154 176.870 -0.075 0.000 1.077 16 L CA 1.121 55.976 54.840 0.025 0.000 0.747 16 L CB -0.756 41.321 42.059 0.031 0.000 0.896 16 L HN 0.106 nan 8.230 nan 0.000 0.432 17 V N -0.410 119.419 119.914 -0.142 0.000 2.407 17 V HA -0.299 3.800 4.120 -0.035 0.000 0.248 17 V C 2.349 178.342 176.094 -0.170 0.000 1.055 17 V CA 1.654 63.824 62.300 -0.217 0.000 1.049 17 V CB -0.577 31.043 31.823 -0.339 0.000 0.662 17 V HN 0.524 nan 8.190 nan 0.000 0.455 18 Q N -1.061 118.620 119.800 -0.198 0.000 2.364 18 Q HA -0.105 4.214 4.340 -0.035 0.000 0.207 18 Q C 1.336 177.024 176.000 -0.519 0.000 0.970 18 Q CA 0.905 56.514 55.803 -0.322 0.000 0.888 18 Q CB -0.026 28.497 28.738 -0.358 0.000 0.951 18 Q HN 0.736 nan 8.270 nan 0.000 0.469 19 H N -0.727 118.183 119.070 -0.267 0.000 2.581 19 H HA 0.160 4.695 4.556 -0.034 0.000 0.275 19 H C -0.547 174.697 175.328 -0.141 0.000 1.126 19 H CA -0.317 55.588 56.048 -0.237 0.000 1.097 19 H CB 0.568 30.117 29.762 -0.354 0.000 1.626 19 H HN 0.077 nan 8.280 nan 0.000 0.565 20 L N 2.779 123.972 121.223 -0.051 0.000 2.281 20 L HA 0.208 4.527 4.340 -0.035 0.000 0.285 20 L C -0.135 176.722 176.870 -0.022 0.000 1.074 20 L CA -0.398 54.428 54.840 -0.024 0.000 0.817 20 L CB 0.671 42.714 42.059 -0.027 0.000 1.168 20 L HN -0.022 nan 8.230 nan 0.000 0.434 21 D N 4.579 124.974 120.400 -0.007 0.000 2.304 21 D HA 0.158 4.778 4.640 -0.035 0.000 0.247 21 D C 0.171 176.473 176.300 0.004 0.000 1.089 21 D CA 0.126 54.122 54.000 -0.008 0.000 0.910 21 D CB 0.573 41.369 40.800 -0.007 0.000 1.199 21 D HN 0.681 nan 8.370 nan 0.000 0.426 22 N N 0.103 118.804 118.700 0.002 0.000 2.727 22 N HA -0.152 4.568 4.740 -0.035 0.000 0.249 22 N C -0.647 174.877 175.510 0.024 0.000 1.048 22 N CA 0.110 53.167 53.050 0.012 0.000 0.714 22 N CB -0.908 37.588 38.487 0.016 0.000 0.959 22 N HN 0.333 nan 8.380 nan 0.000 0.544 23 T N 1.283 115.850 114.554 0.022 0.000 2.916 23 T HA 0.156 4.485 4.350 -0.035 0.000 0.303 23 T C 0.293 175.023 174.700 0.051 0.000 1.025 23 T CA 0.277 62.402 62.100 0.043 0.000 1.142 23 T CB 1.181 70.073 68.868 0.040 0.000 0.947 23 T HN 0.130 nan 8.240 nan 0.000 0.544 24 Q N 1.616 121.456 119.800 0.067 0.000 2.309 24 Q HA 0.354 4.674 4.340 -0.035 0.000 0.273 24 Q C -1.284 174.740 176.000 0.039 0.000 1.040 24 Q CA -0.847 54.987 55.803 0.053 0.000 0.834 24 Q CB 2.364 31.136 28.738 0.056 0.000 1.345 24 Q HN 0.498 nan 8.270 nan 0.000 0.414 25 E N 1.774 121.973 120.200 -0.001 0.000 2.191 25 E HA 0.349 4.678 4.350 -0.035 0.000 0.278 25 E C -1.131 175.454 176.600 -0.025 0.000 0.972 25 E CA -0.214 56.130 56.400 -0.094 0.000 0.804 25 E CB 1.495 31.111 29.700 -0.139 0.000 1.110 25 E HN 0.259 nan 8.360 nan 0.000 0.394 26 Q N 0.786 120.586 119.800 0.000 0.000 2.372 26 Q HA 0.564 4.883 4.340 -0.035 0.000 0.273 26 Q C -1.223 174.833 176.000 0.093 0.000 1.078 26 Q CA -1.007 54.841 55.803 0.074 0.000 0.806 26 Q CB 2.697 31.535 28.738 0.167 0.000 1.332 26 Q HN 0.240 nan 8.270 nan 0.000 0.435 27 V N 2.506 122.460 119.914 0.067 0.000 2.350 27 V HA 0.392 4.491 4.120 -0.035 0.000 0.276 27 V C -0.554 175.575 176.094 0.057 0.000 1.028 27 V CA -0.524 61.822 62.300 0.076 0.000 0.860 27 V CB 1.421 33.267 31.823 0.037 0.000 0.990 27 V HN 0.500 nan 8.190 nan 0.000 0.453 28 V N 6.011 125.986 119.914 0.103 0.000 2.483 28 V HA 0.419 4.518 4.120 -0.035 0.000 0.297 28 V C 0.367 176.495 176.094 0.058 0.000 1.027 28 V CA -0.794 61.470 62.300 -0.060 0.000 0.855 28 V CB 1.602 33.150 31.823 -0.457 0.000 0.995 28 V HN 0.828 nan 8.190 nan 0.000 0.424 29 L N 4.866 126.101 121.223 0.020 0.000 3.678 29 L HA -0.271 4.049 4.340 -0.035 0.000 0.425 29 L C 1.406 178.318 176.870 0.070 0.000 1.240 29 L CA 0.780 55.649 54.840 0.048 0.000 0.876 29 L CB -1.407 40.685 42.059 0.056 0.000 1.766 29 L HN 1.231 nan 8.230 nan 0.000 0.917 30 G N -1.175 107.661 108.800 0.060 0.000 2.155 30 G HA2 -0.336 3.603 3.960 -0.035 0.000 0.257 30 G HA3 -0.336 3.603 3.960 -0.035 0.000 0.257 30 G C 0.021 174.954 174.900 0.055 0.000 0.983 30 G CA 0.628 45.758 45.100 0.050 0.000 0.676 30 G HN 0.574 nan 8.290 nan 0.000 0.528 31 N N -0.554 118.206 118.700 0.100 0.000 2.229 31 N HA 0.625 5.344 4.740 -0.035 0.000 0.298 31 N C -0.411 175.130 175.510 0.051 0.000 1.114 31 N CA -0.070 53.008 53.050 0.047 0.000 0.776 31 N CB 1.485 39.982 38.487 0.018 0.000 1.501 31 N HN 0.007 nan 8.380 nan 0.000 0.474 32 T N 2.506 116.999 114.554 -0.101 0.000 2.780 32 T HA 0.326 4.656 4.350 -0.035 0.000 0.294 32 T C -0.872 173.618 174.700 -0.351 0.000 0.949 32 T CA 0.271 62.278 62.100 -0.155 0.000 1.074 32 T CB -0.109 68.623 68.868 -0.226 0.000 0.910 32 T HN 0.239 nan 8.240 nan 0.000 0.501 33 Y N 2.382 122.556 120.300 -0.210 0.000 2.341 33 Y HA 0.296 4.825 4.550 -0.034 0.000 0.338 33 Y C 0.844 176.572 175.900 -0.286 0.000 0.965 33 Y CA -0.980 56.985 58.100 -0.226 0.000 1.108 33 Y CB 1.023 39.321 38.460 -0.271 0.000 1.180 33 Y HN 0.616 nan 8.280 nan 0.000 0.458 34 H N 2.587 121.629 119.070 -0.047 0.000 2.640 34 H HA 0.288 4.823 4.556 -0.034 0.000 0.297 34 H C -0.107 175.195 175.328 -0.044 0.000 1.073 34 H CA -0.451 55.579 56.048 -0.030 0.000 1.305 34 H CB 0.973 30.709 29.762 -0.043 0.000 1.404 34 H HN 0.640 nan 8.280 nan 0.000 0.459 35 T N 1.008 115.610 114.554 0.081 0.000 2.929 35 T HA 0.722 5.052 4.350 -0.035 0.000 0.284 35 T C 0.772 175.513 174.700 0.068 0.000 1.014 35 T CA -0.370 61.766 62.100 0.060 0.000 1.051 35 T CB 2.437 71.366 68.868 0.102 0.000 1.028 35 T HN 0.788 nan 8.240 nan 0.000 0.485 36 G N 0.889 109.723 108.800 0.056 0.000 2.404 36 G HA2 0.508 4.447 3.960 -0.035 0.000 0.253 36 G HA3 0.508 4.447 3.960 -0.035 0.000 0.253 36 G C -0.736 174.189 174.900 0.042 0.000 1.253 36 G CA -0.184 44.944 45.100 0.046 0.000 0.917 36 G HN 1.465 nan 8.290 nan 0.000 0.480 37 T N -1.966 112.607 114.554 0.031 0.000 2.896 37 T HA 0.772 5.101 4.350 -0.035 0.000 0.297 37 T C -0.982 173.732 174.700 0.023 0.000 1.108 37 T CA -0.681 61.439 62.100 0.032 0.000 1.004 37 T CB 2.087 70.968 68.868 0.021 0.000 1.159 37 T HN 0.898 nan 8.240 nan 0.000 0.499 38 I N 1.569 122.159 120.570 0.033 0.000 2.531 38 I HA 0.539 4.688 4.170 -0.035 0.000 0.283 38 I C 0.371 176.488 176.117 -0.001 0.000 1.083 38 I CA -0.949 60.363 61.300 0.020 0.000 1.071 38 I CB 1.476 39.495 38.000 0.031 0.000 1.210 38 I HN 1.246 nan 8.210 nan 0.000 0.450 39 A N 5.320 128.109 122.820 -0.051 0.000 2.303 39 A HA -0.158 4.142 4.320 -0.035 0.000 0.286 39 A C 1.138 178.567 177.584 -0.259 0.000 1.429 39 A CA 1.018 52.979 52.037 -0.127 0.000 0.738 39 A CB -1.598 17.326 19.000 -0.127 0.000 1.149 39 A HN 2.124 nan 8.150 nan 0.000 0.364 40 S N -1.871 113.723 115.700 -0.178 0.000 3.358 40 S HA -0.304 4.145 4.470 -0.035 0.000 0.309 40 S C -0.120 174.358 174.600 -0.203 0.000 1.247 40 S CA 2.216 60.297 58.200 -0.198 0.000 0.961 40 S CB -2.641 60.409 63.200 -0.250 0.000 1.074 40 S HN 1.910 nan 8.310 nan 0.000 0.625 41 H N 0.766 119.814 119.070 -0.037 0.000 2.587 41 H HA 0.617 5.152 4.556 -0.034 0.000 0.325 41 H C -0.163 175.158 175.328 -0.012 0.000 1.012 41 H CA -0.712 55.317 56.048 -0.032 0.000 1.213 41 H CB 1.186 30.909 29.762 -0.065 0.000 1.431 41 H HN 0.413 nan 8.280 nan 0.000 0.492 42 E N 3.059 123.341 120.200 0.138 0.000 2.360 42 E HA 0.242 4.571 4.350 -0.035 0.000 0.269 42 E C -0.819 175.827 176.600 0.076 0.000 1.022 42 E CA -0.386 56.068 56.400 0.089 0.000 0.887 42 E CB 0.595 30.345 29.700 0.083 0.000 0.990 42 E HN 0.389 nan 8.360 nan 0.000 0.426 43 V N 1.066 121.013 119.914 0.056 0.000 3.159 43 V HA 0.784 4.884 4.120 -0.035 0.000 0.308 43 V C -1.077 175.024 176.094 0.010 0.000 1.190 43 V CA -0.985 61.335 62.300 0.033 0.000 1.037 43 V CB 2.268 34.106 31.823 0.026 0.000 1.060 43 V HN 0.356 nan 8.190 nan 0.000 0.437 44 V N 3.062 122.963 119.914 -0.022 0.000 2.524 44 V HA 0.509 4.609 4.120 -0.035 0.000 0.297 44 V C -0.434 175.628 176.094 -0.053 0.000 1.035 44 V CA -0.320 61.921 62.300 -0.099 0.000 0.867 44 V CB 1.368 33.024 31.823 -0.279 0.000 1.004 44 V HN 0.837 nan 8.190 nan 0.000 0.426 45 L N 5.076 126.291 121.223 -0.013 0.000 2.322 45 L HA 0.867 5.187 4.340 -0.035 0.000 0.279 45 L C -0.457 176.408 176.870 -0.008 0.000 1.036 45 L CA -0.860 53.976 54.840 -0.007 0.000 0.807 45 L CB 1.872 43.907 42.059 -0.040 0.000 1.226 45 L HN 0.459 nan 8.230 nan 0.000 0.433 46 V N 2.294 122.160 119.914 -0.079 0.000 2.969 46 V HA 0.273 4.372 4.120 -0.035 0.000 0.304 46 V C -1.071 174.944 176.094 -0.131 0.000 1.192 46 V CA -0.429 61.744 62.300 -0.212 0.000 0.962 46 V CB 2.430 33.956 31.823 -0.495 0.000 1.045 46 V HN 0.905 nan 8.190 nan 0.000 0.428 47 E N 3.318 123.443 120.200 -0.125 0.000 2.046 47 E HA 0.305 4.634 4.350 -0.035 0.000 0.279 47 E C 0.906 177.457 176.600 -0.082 0.000 0.989 47 E CA 0.351 56.713 56.400 -0.064 0.000 0.798 47 E CB 1.390 31.073 29.700 -0.029 0.000 1.086 47 E HN 0.907 nan 8.360 nan 0.000 0.399 48 S N 3.338 119.009 115.700 -0.049 0.000 2.387 48 S HA 0.186 4.635 4.470 -0.035 0.000 0.226 48 S C 1.039 175.635 174.600 -0.007 0.000 1.026 48 S CA 0.416 58.599 58.200 -0.029 0.000 0.972 48 S CB -0.158 63.041 63.200 -0.001 0.000 0.814 48 S HN 0.814 nan 8.310 nan 0.000 0.477 49 G N 0.394 109.196 108.800 0.004 0.000 2.555 49 G HA2 0.021 3.960 3.960 -0.035 0.000 0.686 49 G HA3 0.021 3.960 3.960 -0.035 0.000 0.686 49 G C -0.818 174.095 174.900 0.021 0.000 1.275 49 G CA -0.625 44.483 45.100 0.012 0.000 0.871 49 G HN 0.468 nan 8.290 nan 0.000 0.603 50 I N 1.630 122.212 120.570 0.021 0.000 2.519 50 I HA 0.554 4.704 4.170 -0.035 0.000 0.287 50 I C 1.189 177.318 176.117 0.020 0.000 1.047 50 I CA 1.132 62.446 61.300 0.024 0.000 1.381 50 I CB 1.023 39.030 38.000 0.013 0.000 1.417 50 I HN 2.067 nan 8.210 nan 0.000 0.540 51 G N 4.702 113.518 108.800 0.027 0.000 2.603 51 G HA2 -0.160 3.779 3.960 -0.035 0.000 0.686 51 G HA3 -0.160 3.779 3.960 -0.035 0.000 0.686 51 G C 0.098 175.012 174.900 0.023 0.000 1.286 51 G CA -0.551 44.562 45.100 0.023 0.000 0.871 51 G HN 0.630 nan 8.290 nan 0.000 0.568 52 K N -0.482 119.928 120.400 0.017 0.000 2.026 52 K HA -0.036 4.263 4.320 -0.035 0.000 0.208 52 K C 2.659 179.264 176.600 0.010 0.000 1.048 52 K CA 1.835 58.134 56.287 0.019 0.000 0.929 52 K CB -0.318 32.176 32.500 -0.011 0.000 0.713 52 K HN 0.329 nan 8.250 nan 0.000 0.439 53 V N 1.583 121.497 119.914 -0.000 0.000 2.261 53 V HA -0.266 3.833 4.120 -0.035 0.000 0.246 53 V C 2.377 178.480 176.094 0.014 0.000 1.047 53 V CA 1.550 63.852 62.300 0.003 0.000 1.015 53 V CB -0.353 31.469 31.823 -0.002 0.000 0.642 53 V HN 0.331 nan 8.190 nan 0.000 0.446 54 M N 0.872 120.482 119.600 0.016 0.000 2.086 54 M HA -0.127 4.332 4.480 -0.035 0.000 0.261 54 M C 2.563 178.879 176.300 0.027 0.000 1.067 54 M CA 2.369 57.682 55.300 0.022 0.000 1.116 54 M CB -1.750 30.861 32.600 0.018 0.000 1.348 54 M HN 0.637 nan 8.290 nan 0.000 0.407 55 S N 0.632 116.346 115.700 0.024 0.000 2.383 55 S HA -0.015 4.434 4.470 -0.035 0.000 0.227 55 S C 2.157 176.774 174.600 0.029 0.000 1.026 55 S CA 1.146 59.361 58.200 0.025 0.000 0.981 55 S CB -0.761 62.452 63.200 0.021 0.000 0.818 55 S HN 0.433 nan 8.310 nan 0.000 0.472 56 A N 2.138 124.973 122.820 0.024 0.000 1.902 56 A HA 0.091 4.390 4.320 -0.035 0.000 0.217 56 A C 2.367 179.975 177.584 0.039 0.000 1.181 56 A CA 1.614 53.664 52.037 0.022 0.000 0.623 56 A CB -0.781 18.227 19.000 0.013 0.000 0.818 56 A HN 0.566 nan 8.150 nan 0.000 0.443 57 M N 0.391 120.018 119.600 0.045 0.000 2.117 57 M HA -0.168 4.291 4.480 -0.035 0.000 0.262 57 M C 2.551 178.911 176.300 0.100 0.000 1.065 57 M CA 1.867 57.205 55.300 0.064 0.000 1.114 57 M CB -0.470 32.167 32.600 0.061 0.000 1.361 57 M HN 0.672 nan 8.290 nan 0.000 0.408 58 S N 0.010 115.771 115.700 0.102 0.000 2.368 58 S HA -0.105 4.345 4.470 -0.035 0.000 0.225 58 S C 1.818 176.511 174.600 0.155 0.000 1.030 58 S CA 1.422 59.712 58.200 0.149 0.000 0.999 58 S CB -1.042 62.208 63.200 0.084 0.000 0.844 58 S HN 0.289 nan 8.310 nan 0.000 0.459 59 V N 2.734 122.708 119.914 0.099 0.000 2.295 59 V HA -0.122 3.977 4.120 -0.035 0.000 0.246 59 V C 3.209 179.362 176.094 0.099 0.000 1.049 59 V CA 1.720 64.073 62.300 0.088 0.000 1.024 59 V CB -1.594 30.258 31.823 0.049 0.000 0.648 59 V HN 0.690 nan 8.190 nan 0.000 0.447 60 A N -0.102 122.769 122.820 0.085 0.000 1.908 60 A HA -0.200 4.099 4.320 -0.035 0.000 0.218 60 A C 2.169 179.813 177.584 0.101 0.000 1.181 60 A CA 2.115 54.198 52.037 0.077 0.000 0.627 60 A CB -0.567 18.469 19.000 0.059 0.000 0.818 60 A HN 0.531 nan 8.150 nan 0.000 0.445 61 I N -0.604 120.047 120.570 0.134 0.000 2.353 61 I HA -0.206 3.944 4.170 -0.035 0.000 0.248 61 I C 2.328 178.577 176.117 0.219 0.000 1.119 61 I CA 0.796 62.182 61.300 0.144 0.000 1.417 61 I CB -0.297 37.794 38.000 0.151 0.000 1.078 61 I HN 0.280 nan 8.210 nan 0.000 0.421 62 L N 0.566 121.947 121.223 0.264 0.000 2.046 62 L HA -0.218 4.101 4.340 -0.035 0.000 0.208 62 L C 2.817 179.844 176.870 0.262 0.000 1.077 62 L CA 1.486 56.513 54.840 0.311 0.000 0.747 62 L CB -0.620 41.566 42.059 0.212 0.000 0.896 62 L HN 0.257 nan 8.230 nan 0.000 0.432 63 A N -0.417 122.502 122.820 0.165 0.000 1.872 63 A HA -0.245 4.055 4.320 -0.035 0.000 0.214 63 A C 1.965 179.600 177.584 0.086 0.000 1.187 63 A CA 1.902 54.008 52.037 0.114 0.000 0.614 63 A CB -0.563 18.483 19.000 0.076 0.000 0.826 63 A HN 0.406 nan 8.150 nan 0.000 0.442 64 D N -2.198 118.247 120.400 0.074 0.000 2.149 64 D HA -0.156 4.463 4.640 -0.035 0.000 0.201 64 D C 1.886 178.170 176.300 -0.027 0.000 0.972 64 D CA 1.276 55.289 54.000 0.023 0.000 0.835 64 D CB -0.131 40.684 40.800 0.023 0.000 0.966 64 D HN 0.526 nan 8.370 nan 0.000 0.476 65 H N -1.597 117.399 119.070 -0.123 0.000 2.486 65 H HA 0.077 4.613 4.556 -0.034 0.000 0.287 65 H C 0.749 175.743 175.328 -0.557 0.000 1.010 65 H CA 0.777 56.600 56.048 -0.375 0.000 1.324 65 H CB 0.227 29.663 29.762 -0.542 0.000 1.446 65 H HN 0.215 nan 8.280 nan 0.000 0.537 66 F N 0.426 120.425 119.950 0.081 0.000 2.682 66 F HA 0.155 4.662 4.527 -0.034 0.000 0.308 66 F C 0.413 176.234 175.800 0.035 0.000 1.093 66 F CA -0.200 57.837 58.000 0.062 0.000 1.244 66 F CB 0.480 39.520 39.000 0.068 0.000 1.052 66 F HN -0.090 nan 8.300 nan 0.000 0.573 67 Q N 0.465 120.355 119.800 0.150 0.000 2.451 67 Q HA -0.156 4.163 4.340 -0.035 0.000 0.305 67 Q C -0.066 176.005 176.000 0.118 0.000 1.345 67 Q CA 0.640 56.501 55.803 0.097 0.000 0.854 67 Q CB -2.164 26.603 28.738 0.048 0.000 1.162 67 Q HN 0.357 nan 8.270 nan 0.000 0.440 68 V N -3.137 116.864 119.914 0.144 0.000 3.096 68 V HA 0.148 4.247 4.120 -0.035 0.000 0.306 68 V C 1.027 177.176 176.094 0.090 0.000 1.088 68 V CA 0.313 62.686 62.300 0.120 0.000 1.129 68 V CB 1.129 33.025 31.823 0.121 0.000 1.014 68 V HN 0.288 nan 8.190 nan 0.000 0.486 69 D N 1.484 121.935 120.400 0.085 0.000 2.417 69 D HA 0.483 5.102 4.640 -0.035 0.000 0.207 69 D C 0.511 176.860 176.300 0.081 0.000 1.075 69 D CA 1.197 55.240 54.000 0.072 0.000 0.851 69 D CB 1.333 42.174 40.800 0.069 0.000 0.976 69 D HN 0.959 nan 8.370 nan 0.000 0.505 70 A N 0.315 123.200 122.820 0.108 0.000 2.610 70 A HA 0.688 4.987 4.320 -0.035 0.000 0.291 70 A C -1.827 175.845 177.584 0.147 0.000 1.086 70 A CA -0.574 51.552 52.037 0.148 0.000 0.677 70 A CB 1.135 20.304 19.000 0.282 0.000 1.278 70 A HN 0.038 nan 8.150 nan 0.000 0.414 71 L N 0.892 122.213 121.223 0.163 0.000 2.408 71 L HA 0.687 5.006 4.340 -0.035 0.000 0.268 71 L C -1.068 175.890 176.870 0.147 0.000 0.986 71 L CA -0.271 54.645 54.840 0.126 0.000 0.820 71 L CB 2.000 44.110 42.059 0.085 0.000 1.303 71 L HN 0.620 nan 8.230 nan 0.000 0.411 72 I N 2.212 122.844 120.570 0.104 0.000 2.533 72 I HA 0.354 4.503 4.170 -0.035 0.000 0.290 72 I C -0.863 175.283 176.117 0.049 0.000 1.056 72 I CA -0.582 60.768 61.300 0.084 0.000 1.057 72 I CB 2.326 40.366 38.000 0.066 0.000 1.240 72 I HN 0.526 nan 8.210 nan 0.000 0.423 73 N N 3.212 121.934 118.700 0.037 0.000 2.399 73 N HA 0.541 5.260 4.740 -0.035 0.000 0.295 73 N C -1.077 174.446 175.510 0.022 0.000 1.048 73 N CA -0.079 52.987 53.050 0.027 0.000 0.886 73 N CB 1.906 40.406 38.487 0.021 0.000 1.185 73 N HN 0.628 nan 8.380 nan 0.000 0.487 74 T N 1.175 115.745 114.554 0.026 0.000 2.909 74 T HA 0.833 5.163 4.350 -0.035 0.000 0.299 74 T C -0.370 174.354 174.700 0.039 0.000 1.073 74 T CA 0.205 62.321 62.100 0.026 0.000 0.999 74 T CB 0.707 69.590 68.868 0.025 0.000 1.098 74 T HN 0.815 nan 8.240 nan 0.000 0.477 75 G N 1.861 110.688 108.800 0.045 0.000 2.368 75 G HA2 0.419 4.358 3.960 -0.035 0.000 0.269 75 G HA3 0.419 4.358 3.960 -0.035 0.000 0.269 75 G C -0.704 174.249 174.900 0.088 0.000 1.291 75 G CA 0.008 45.150 45.100 0.070 0.000 0.903 75 G HN 1.382 nan 8.290 nan 0.000 0.483 76 S N -0.720 115.065 115.700 0.142 0.000 2.687 76 S HA 0.971 5.421 4.470 -0.035 0.000 0.283 76 S C 0.101 174.816 174.600 0.191 0.000 1.170 76 S CA 0.580 58.890 58.200 0.183 0.000 1.008 76 S CB 1.761 65.135 63.200 0.289 0.000 1.026 76 S HN 2.472 nan 8.310 nan 0.000 0.541 77 A N 0.273 123.201 122.820 0.179 0.000 2.599 77 A HA 0.810 5.109 4.320 -0.035 0.000 0.290 77 A C -0.214 177.443 177.584 0.120 0.000 1.101 77 A CA -0.547 51.570 52.037 0.134 0.000 0.674 77 A CB 0.727 19.777 19.000 0.084 0.000 1.277 77 A HN 1.473 nan 8.150 nan 0.000 0.419 78 G N 0.043 108.872 108.800 0.048 0.000 2.332 78 G HA2 0.673 4.612 3.960 -0.035 0.000 0.310 78 G HA3 0.673 4.612 3.960 -0.035 0.000 0.310 78 G C 0.128 175.023 174.900 -0.008 0.000 1.123 78 G CA 0.337 45.442 45.100 0.008 0.000 0.873 78 G HN 1.678 nan 8.290 nan 0.000 0.460 79 A N 1.694 124.515 122.820 0.002 0.000 2.409 79 A HA 0.490 4.789 4.320 -0.035 0.000 0.267 79 A C 1.229 178.785 177.584 -0.047 0.000 1.127 79 A CA 0.112 52.134 52.037 -0.025 0.000 0.795 79 A CB 0.796 19.785 19.000 -0.019 0.000 1.061 79 A HN 1.576 nan 8.150 nan 0.000 0.502 80 V N -0.005 119.874 119.914 -0.058 0.000 3.359 80 V HA 0.510 4.609 4.120 -0.035 0.000 0.245 80 V C 1.066 177.124 176.094 -0.059 0.000 1.247 80 V CA 0.630 62.894 62.300 -0.059 0.000 1.145 80 V CB -1.170 30.620 31.823 -0.056 0.000 0.906 80 V HN 1.149 nan 8.190 nan 0.000 0.464 81 A N 1.962 124.738 122.820 -0.074 0.000 2.440 81 A HA 0.417 4.717 4.320 -0.035 0.000 0.251 81 A C 0.369 177.901 177.584 -0.086 0.000 1.089 81 A CA -0.136 51.854 52.037 -0.079 0.000 0.779 81 A CB -0.162 18.775 19.000 -0.105 0.000 1.022 81 A HN 0.491 nan 8.150 nan 0.000 0.492 82 E N 0.908 121.069 120.200 -0.065 0.000 2.452 82 E HA 0.271 4.600 4.350 -0.035 0.000 0.261 82 E C 1.288 177.849 176.600 -0.065 0.000 0.987 82 E CA 1.461 57.828 56.400 -0.055 0.000 0.926 82 E CB 0.429 30.104 29.700 -0.042 0.000 0.934 82 E HN 1.382 nan 8.360 nan 0.000 0.452 83 G N 2.881 111.649 108.800 -0.053 0.000 2.258 83 G HA2 -0.280 3.659 3.960 -0.035 0.000 0.233 83 G HA3 -0.280 3.659 3.960 -0.035 0.000 0.233 83 G C 0.449 175.317 174.900 -0.053 0.000 1.006 83 G CA -0.074 44.999 45.100 -0.045 0.000 0.620 83 G HN 0.491 nan 8.290 nan 0.000 0.511 84 I N 2.428 122.930 120.570 -0.113 0.000 2.471 84 I HA 0.476 4.625 4.170 -0.035 0.000 0.286 84 I C 0.998 177.093 176.117 -0.038 0.000 1.079 84 I CA 0.193 61.409 61.300 -0.140 0.000 1.398 84 I CB 1.215 39.047 38.000 -0.280 0.000 1.403 84 I HN 0.396 nan 8.210 nan 0.000 0.530 85 A N 6.545 129.374 122.820 0.016 0.000 2.269 85 A HA 0.595 4.895 4.320 -0.035 0.000 0.319 85 A C -0.196 177.381 177.584 -0.012 0.000 1.110 85 A CA -0.549 51.492 52.037 0.007 0.000 0.847 85 A CB 0.991 19.993 19.000 0.004 0.000 1.161 85 A HN 0.445 nan 8.150 nan 0.000 0.497 86 V N 1.062 120.944 119.914 -0.053 0.000 2.673 86 V HA 0.405 4.504 4.120 -0.035 0.000 0.303 86 V C 1.580 177.559 176.094 -0.192 0.000 1.046 86 V CA 1.976 64.186 62.300 -0.150 0.000 1.126 86 V CB 0.287 31.901 31.823 -0.349 0.000 0.934 86 V HN 1.944 nan 8.190 nan 0.000 0.487 87 G N 3.756 112.463 108.800 -0.153 0.000 2.234 87 G HA2 -0.188 3.752 3.960 -0.035 0.000 0.235 87 G HA3 -0.188 3.752 3.960 -0.035 0.000 0.235 87 G C -0.018 174.865 174.900 -0.028 0.000 0.997 87 G CA 0.054 45.086 45.100 -0.113 0.000 0.623 87 G HN 0.671 nan 8.290 nan 0.000 0.514 88 D N 0.163 120.575 120.400 0.020 0.000 2.357 88 D HA 0.501 5.120 4.640 -0.035 0.000 0.242 88 D C 0.491 176.860 176.300 0.114 0.000 1.153 88 D CA 0.109 54.167 54.000 0.097 0.000 0.918 88 D CB 1.658 42.599 40.800 0.235 0.000 1.181 88 D HN 0.218 nan 8.370 nan 0.000 0.435 89 V N 1.662 121.661 119.914 0.142 0.000 2.459 89 V HA 0.365 4.464 4.120 -0.035 0.000 0.295 89 V C -0.064 176.159 176.094 0.215 0.000 1.029 89 V CA -0.740 61.640 62.300 0.133 0.000 0.874 89 V CB 1.955 33.829 31.823 0.084 0.000 0.985 89 V HN 0.216 nan 8.190 nan 0.000 0.438 90 V N 6.153 126.169 119.914 0.169 0.000 2.409 90 V HA 0.495 4.594 4.120 -0.035 0.000 0.291 90 V C -0.482 175.681 176.094 0.115 0.000 1.020 90 V CA -0.504 61.905 62.300 0.182 0.000 0.848 90 V CB 1.696 33.595 31.823 0.126 0.000 0.990 90 V HN 0.662 nan 8.190 nan 0.000 0.430 91 I N 4.306 124.954 120.570 0.131 0.000 2.321 91 I HA 0.562 4.712 4.170 -0.035 0.000 0.291 91 I C 0.713 176.866 176.117 0.060 0.000 0.998 91 I CA -0.030 61.302 61.300 0.055 0.000 1.227 91 I CB 1.598 39.611 38.000 0.022 0.000 1.368 91 I HN 0.677 nan 8.210 nan 0.000 0.466 92 A N 4.809 127.648 122.820 0.032 0.000 2.347 92 A HA 0.356 4.655 4.320 -0.035 0.000 0.287 92 A C 0.766 178.367 177.584 0.028 0.000 1.199 92 A CA -0.468 51.589 52.037 0.033 0.000 0.851 92 A CB -0.072 18.943 19.000 0.025 0.000 1.118 92 A HN 0.787 nan 8.150 nan 0.000 0.525 93 D N 2.037 122.454 120.400 0.028 0.000 2.305 93 D HA 0.052 4.672 4.640 -0.035 0.000 0.206 93 D C 0.306 176.612 176.300 0.010 0.000 0.974 93 D CA 1.075 55.087 54.000 0.020 0.000 0.871 93 D CB 0.222 41.033 40.800 0.017 0.000 0.947 93 D HN 0.479 nan 8.370 nan 0.000 0.516 94 K N -0.615 119.792 120.400 0.011 0.000 2.532 94 K HA 0.601 4.900 4.320 -0.035 0.000 0.265 94 K C -1.422 175.218 176.600 0.068 0.000 0.948 94 K CA -0.807 55.496 56.287 0.027 0.000 0.842 94 K CB 2.516 34.976 32.500 -0.066 0.000 1.392 94 K HN -0.112 nan 8.250 nan 0.000 0.436 95 L N 0.853 122.150 121.223 0.123 0.000 2.409 95 L HA 0.837 5.156 4.340 -0.035 0.000 0.262 95 L C -1.122 175.787 176.870 0.065 0.000 0.992 95 L CA -0.579 54.302 54.840 0.069 0.000 0.817 95 L CB 2.242 44.316 42.059 0.026 0.000 1.350 95 L HN 0.845 nan 8.230 nan 0.000 0.411 96 A N 0.839 123.571 122.820 -0.147 0.000 2.606 96 A HA 0.738 5.037 4.320 -0.035 0.000 0.293 96 A C -1.988 175.351 177.584 -0.407 0.000 1.082 96 A CA -0.509 51.324 52.037 -0.340 0.000 0.685 96 A CB 0.891 19.538 19.000 -0.587 0.000 1.284 96 A HN 0.517 nan 8.150 nan 0.000 0.408 97 Y N 0.963 121.151 120.300 -0.186 0.000 2.316 97 Y HA 0.344 4.873 4.550 -0.036 0.000 0.331 97 Y C 1.533 177.341 175.900 -0.154 0.000 1.083 97 Y CA 0.425 58.408 58.100 -0.194 0.000 1.206 97 Y CB 1.081 39.453 38.460 -0.146 0.000 1.195 97 Y HN 0.969 nan 8.280 nan 0.000 0.497 98 H N -1.489 117.663 119.070 0.137 0.000 2.575 98 H HA 0.078 4.617 4.556 -0.028 0.000 0.267 98 H C 0.191 175.707 175.328 0.313 0.000 0.966 98 H CA 0.393 56.620 56.048 0.297 0.000 1.165 98 H CB 0.139 30.042 29.762 0.235 0.000 1.433 98 H HN 0.583 nan 8.280 nan 0.000 0.544 99 D N 0.493 120.891 120.400 -0.004 0.000 2.538 99 D HA 0.105 4.724 4.640 -0.035 0.000 0.231 99 D C -0.471 175.754 176.300 -0.125 0.000 1.229 99 D CA -0.396 53.623 54.000 0.031 0.000 0.828 99 D CB -0.289 40.473 40.800 -0.064 0.000 1.035 99 D HN 0.197 nan 8.370 nan 0.000 0.495 100 V N 0.998 120.752 119.914 -0.268 0.000 2.370 100 V HA 0.355 4.455 4.120 -0.035 0.000 0.283 100 V C -0.700 175.062 176.094 -0.553 0.000 1.023 100 V CA -0.645 61.444 62.300 -0.352 0.000 0.857 100 V CB 1.705 33.346 31.823 -0.303 0.000 0.985 100 V HN 0.082 nan 8.190 nan 0.000 0.443 101 D N 4.194 124.400 120.400 -0.324 0.000 2.421 101 D HA 0.386 5.005 4.640 -0.035 0.000 0.254 101 D C -0.326 175.930 176.300 -0.074 0.000 1.238 101 D CA -0.188 53.667 54.000 -0.243 0.000 0.919 101 D CB 1.915 42.693 40.800 -0.037 0.000 1.152 101 D HN 0.250 nan 8.370 nan 0.000 0.552 102 V N 3.389 123.287 119.914 -0.027 0.000 2.991 102 V HA 0.028 4.127 4.120 -0.035 0.000 0.355 102 V C 2.048 178.301 176.094 0.265 0.000 1.384 102 V CA 0.434 62.818 62.300 0.139 0.000 1.171 102 V CB 0.224 32.096 31.823 0.082 0.000 1.190 102 V HN 0.689 nan 8.190 nan 0.000 0.540 103 T N -1.428 113.213 114.554 0.145 0.000 2.929 103 T HA -0.131 4.198 4.350 -0.035 0.000 0.271 103 T C 1.943 176.689 174.700 0.076 0.000 1.085 103 T CA 1.458 63.643 62.100 0.142 0.000 1.125 103 T CB -0.099 68.843 68.868 0.124 0.000 0.874 103 T HN 0.497 nan 8.240 nan 0.000 0.494 104 A N 0.716 123.534 122.820 -0.002 0.000 2.024 104 A HA 0.128 4.427 4.320 -0.035 0.000 0.220 104 A C 1.642 179.052 177.584 -0.290 0.000 1.164 104 A CA 0.928 52.853 52.037 -0.187 0.000 0.643 104 A CB -0.943 17.858 19.000 -0.331 0.000 0.806 104 A HN 0.582 nan 8.150 nan 0.000 0.451 105 F N -1.393 118.588 119.950 0.053 0.000 2.727 105 F HA 0.377 4.883 4.527 -0.035 0.000 0.302 105 F C 1.818 177.521 175.800 -0.160 0.000 1.097 105 F CA 0.523 58.510 58.000 -0.022 0.000 1.330 105 F CB 0.351 39.378 39.000 0.045 0.000 1.084 105 F HN 0.349 nan 8.300 nan 0.000 0.578 106 G N -1.205 107.612 108.800 0.028 0.000 2.179 106 G HA2 -0.276 3.663 3.960 -0.035 0.000 0.220 106 G HA3 -0.276 3.663 3.960 -0.035 0.000 0.220 106 G C 0.070 174.929 174.900 -0.068 0.000 0.990 106 G CA -0.639 44.429 45.100 -0.054 0.000 0.646 106 G HN 0.203 nan 8.290 nan 0.000 0.517 107 Y N 1.313 121.661 120.300 0.081 0.000 2.357 107 Y HA 0.536 5.065 4.550 -0.034 0.000 0.340 107 Y C 1.204 177.118 175.900 0.024 0.000 1.260 107 Y CA 0.282 58.407 58.100 0.042 0.000 1.425 107 Y CB 0.652 39.134 38.460 0.037 0.000 1.326 107 Y HN 0.451 nan 8.280 nan 0.000 0.580 108 A N 2.184 125.115 122.820 0.186 0.000 2.386 108 A HA 0.148 4.447 4.320 -0.035 0.000 0.248 108 A C -0.927 176.706 177.584 0.082 0.000 1.082 108 A CA -0.467 51.632 52.037 0.104 0.000 0.789 108 A CB -0.296 18.738 19.000 0.057 0.000 1.025 108 A HN 0.721 nan 8.150 nan 0.000 0.490 109 Y N 0.901 121.186 120.300 -0.026 0.000 2.610 109 Y HA 0.322 4.850 4.550 -0.037 0.000 0.332 109 Y C 1.456 177.337 175.900 -0.032 0.000 1.201 109 Y CA 1.519 59.571 58.100 -0.080 0.000 1.465 109 Y CB 0.340 38.675 38.460 -0.209 0.000 1.283 109 Y HN 1.454 nan 8.280 nan 0.000 0.563 110 G N 3.660 112.048 108.800 -0.685 0.000 2.217 110 G HA2 -0.319 3.621 3.960 -0.035 0.000 0.246 110 G HA3 -0.319 3.621 3.960 -0.035 0.000 0.246 110 G C 0.157 175.019 174.900 -0.064 0.000 0.990 110 G CA 0.206 45.188 45.100 -0.197 0.000 0.627 110 G HN 0.787 nan 8.290 nan 0.000 0.522 111 Q N 0.703 120.438 119.800 -0.108 0.000 2.314 111 Q HA 0.638 4.957 4.340 -0.035 0.000 0.257 111 Q C 0.557 176.431 176.000 -0.210 0.000 0.975 111 Q CA -0.803 54.933 55.803 -0.111 0.000 0.933 111 Q CB 0.487 29.192 28.738 -0.056 0.000 1.195 111 Q HN 0.392 nan 8.270 nan 0.000 0.426 112 M N 3.713 123.230 119.600 -0.138 0.000 2.243 112 M HA 0.337 4.796 4.480 -0.035 0.000 0.341 112 M C -0.780 175.236 176.300 -0.473 0.000 1.130 112 M CA 0.075 55.243 55.300 -0.219 0.000 1.162 112 M CB 0.743 33.331 32.600 -0.022 0.000 1.497 112 M HN 0.666 nan 8.290 nan 0.000 0.456 113 A N 3.935 126.415 122.820 -0.566 0.000 2.540 113 A HA 0.212 4.511 4.320 -0.035 0.000 0.239 113 A C 0.343 177.747 177.584 -0.301 0.000 1.061 113 A CA 0.420 52.025 52.037 -0.721 0.000 0.758 113 A CB -0.490 18.302 19.000 -0.348 0.000 0.991 113 A HN 0.963 nan 8.150 nan 0.000 0.502 114 Q N -1.136 118.581 119.800 -0.139 0.000 2.460 114 Q HA -0.183 4.136 4.340 -0.035 0.000 0.248 114 Q C -0.388 175.641 176.000 0.049 0.000 0.847 114 Q CA 1.398 57.214 55.803 0.023 0.000 1.214 114 Q CB -1.394 27.352 28.738 0.013 0.000 1.523 114 Q HN 0.846 nan 8.270 nan 0.000 0.602 115 Q N -0.339 119.461 119.800 -0.001 0.000 2.451 115 Q HA 0.567 4.886 4.340 -0.035 0.000 0.281 115 Q C -2.461 173.504 176.000 -0.057 0.000 1.099 115 Q CA -1.870 53.967 55.803 0.057 0.000 0.806 115 Q CB 1.919 30.746 28.738 0.149 0.000 1.419 115 Q HN -0.076 nan 8.270 nan 0.000 0.427 116 P HA 0.128 nan 4.420 nan 0.000 0.278 116 P C 0.547 177.573 177.300 -0.456 0.000 1.258 116 P CA -0.465 62.468 63.100 -0.278 0.000 0.811 116 P CB 1.132 32.614 31.700 -0.362 0.000 1.063 117 L N 1.528 122.558 121.223 -0.321 0.000 2.027 117 L HA 0.031 4.351 4.340 -0.035 0.000 0.206 117 L C 0.470 176.944 176.870 -0.660 0.000 1.074 117 L CA 1.590 56.189 54.840 -0.401 0.000 0.745 117 L CB -1.075 40.795 42.059 -0.314 0.000 0.898 117 L HN 0.269 nan 8.230 nan 0.000 0.433 118 Y N -1.505 118.565 120.300 -0.383 0.000 2.387 118 Y HA 0.468 4.996 4.550 -0.038 0.000 0.336 118 Y C -0.623 174.918 175.900 -0.598 0.000 1.067 118 Y CA -0.898 56.972 58.100 -0.383 0.000 1.114 118 Y CB 1.142 39.513 38.460 -0.148 0.000 1.208 118 Y HN -0.187 nan 8.280 nan 0.000 0.458 119 F N 1.459 121.407 119.950 -0.005 0.000 2.436 119 F HA 0.403 4.907 4.527 -0.037 0.000 0.340 119 F C -0.015 175.763 175.800 -0.037 0.000 1.113 119 F CA -1.076 56.861 58.000 -0.105 0.000 1.022 119 F CB 1.226 40.135 39.000 -0.152 0.000 1.128 119 F HN 0.376 nan 8.300 nan 0.000 0.466 120 E N 1.376 121.642 120.200 0.109 0.000 2.179 120 E HA 0.378 4.707 4.350 -0.035 0.000 0.275 120 E C -0.650 175.987 176.600 0.061 0.000 0.945 120 E CA -0.724 55.714 56.400 0.064 0.000 0.792 120 E CB 1.655 31.370 29.700 0.025 0.000 1.125 120 E HN 0.466 nan 8.360 nan 0.000 0.397 121 S N 1.707 117.435 115.700 0.047 0.000 2.579 121 S HA -0.038 4.411 4.470 -0.035 0.000 0.275 121 S C -0.100 174.507 174.600 0.013 0.000 1.345 121 S CA -0.331 57.895 58.200 0.044 0.000 1.031 121 S CB 0.486 63.716 63.200 0.051 0.000 0.892 121 S HN 0.526 nan 8.310 nan 0.000 0.529 122 D N 1.175 121.551 120.400 -0.040 0.000 2.531 122 D HA -0.014 4.605 4.640 -0.035 0.000 0.239 122 D C 0.979 177.251 176.300 -0.048 0.000 1.144 122 D CA 0.561 54.467 54.000 -0.156 0.000 0.869 122 D CB 0.538 40.989 40.800 -0.582 0.000 1.160 122 D HN 0.386 nan 8.370 nan 0.000 0.484 123 K N 1.734 122.114 120.400 -0.034 0.000 2.103 123 K HA -0.139 4.160 4.320 -0.035 0.000 0.207 123 K C 1.863 178.494 176.600 0.052 0.000 1.048 123 K CA 1.484 57.779 56.287 0.013 0.000 0.930 123 K CB -0.033 32.471 32.500 0.007 0.000 0.716 123 K HN 0.471 nan 8.250 nan 0.000 0.444 124 T N 1.013 115.593 114.554 0.043 0.000 2.737 124 T HA -0.085 4.244 4.350 -0.035 0.000 0.265 124 T C 1.517 176.404 174.700 0.312 0.000 1.038 124 T CA 1.015 63.195 62.100 0.133 0.000 1.144 124 T CB -0.208 68.725 68.868 0.107 0.000 0.866 124 T HN 0.033 nan 8.240 nan 0.000 0.434 125 F N 1.295 121.305 119.950 0.100 0.000 2.126 125 F HA -0.069 4.436 4.527 -0.036 0.000 0.299 125 F C 2.558 178.348 175.800 -0.017 0.000 1.096 125 F CA -0.101 57.984 58.000 0.142 0.000 1.255 125 F CB -1.435 37.615 39.000 0.083 0.000 0.997 125 F HN -0.012 nan 8.300 nan 0.000 0.479 126 V N -0.015 120.000 119.914 0.168 0.000 2.343 126 V HA -0.278 3.821 4.120 -0.035 0.000 0.247 126 V C 2.635 178.753 176.094 0.040 0.000 1.051 126 V CA 1.670 63.993 62.300 0.039 0.000 1.036 126 V CB -1.409 30.440 31.823 0.043 0.000 0.654 126 V HN 0.323 nan 8.190 nan 0.000 0.451 127 A N -0.812 122.059 122.820 0.085 0.000 1.877 127 A HA -0.273 4.026 4.320 -0.035 0.000 0.216 127 A C 2.188 179.821 177.584 0.082 0.000 1.186 127 A CA 1.897 53.980 52.037 0.076 0.000 0.620 127 A CB -0.466 18.582 19.000 0.081 0.000 0.822 127 A HN 0.620 nan 8.150 nan 0.000 0.443 128 Q N -0.983 118.909 119.800 0.154 0.000 2.079 128 Q HA -0.062 4.257 4.340 -0.035 0.000 0.200 128 Q C 2.109 178.222 176.000 0.188 0.000 0.974 128 Q CA 1.344 57.265 55.803 0.197 0.000 0.840 128 Q CB -0.259 28.666 28.738 0.313 0.000 0.898 128 Q HN 0.778 nan 8.270 nan 0.000 0.430 129 I N 0.763 121.389 120.570 0.094 0.000 2.394 129 I HA -0.306 3.844 4.170 -0.035 0.000 0.251 129 I C 1.971 177.954 176.117 -0.223 0.000 1.136 129 I CA 1.196 62.425 61.300 -0.120 0.000 1.425 129 I CB 0.102 37.732 38.000 -0.617 0.000 1.079 129 I HN 0.270 nan 8.210 nan 0.000 0.425 130 Q N 0.066 119.744 119.800 -0.204 0.000 2.167 130 Q HA -0.275 4.045 4.340 -0.035 0.000 0.202 130 Q C 1.967 177.841 176.000 -0.211 0.000 0.970 130 Q CA 1.641 57.263 55.803 -0.302 0.000 0.855 130 Q CB -0.134 28.557 28.738 -0.078 0.000 0.911 130 Q HN 0.579 nan 8.270 nan 0.000 0.438 131 E N 0.484 120.634 120.200 -0.083 0.000 2.204 131 E HA -0.140 4.189 4.350 -0.035 0.000 0.194 131 E C 1.666 178.228 176.600 -0.064 0.000 0.989 131 E CA 1.231 57.608 56.400 -0.039 0.000 0.824 131 E CB 0.149 29.854 29.700 0.009 0.000 0.756 131 E HN 0.305 nan 8.360 nan 0.000 0.477 132 S N -0.352 115.296 115.700 -0.086 0.000 2.562 132 S HA 0.109 4.559 4.470 -0.035 0.000 0.221 132 S C 0.747 175.244 174.600 -0.170 0.000 0.975 132 S CA -0.224 57.925 58.200 -0.084 0.000 0.918 132 S CB -0.062 63.127 63.200 -0.017 0.000 0.772 132 S HN 0.093 nan 8.310 nan 0.000 0.531 133 L N 1.170 122.210 121.223 -0.305 0.000 2.330 133 L HA 0.561 4.880 4.340 -0.035 0.000 0.271 133 L C 0.231 176.998 176.870 -0.172 0.000 1.013 133 L CA -0.778 53.803 54.840 -0.431 0.000 0.816 133 L CB 1.845 43.200 42.059 -1.174 0.000 1.287 133 L HN 0.066 nan 8.230 nan 0.000 0.435 134 S N 0.256 115.962 115.700 0.010 0.000 2.537 134 S HA 0.128 4.577 4.470 -0.035 0.000 0.275 134 S C 0.724 175.548 174.600 0.373 0.000 1.272 134 S CA -0.570 57.722 58.200 0.154 0.000 1.050 134 S CB 1.062 64.328 63.200 0.111 0.000 0.961 134 S HN 0.598 nan 8.310 nan 0.000 0.496 135 Q N 3.568 123.527 119.800 0.264 0.000 2.364 135 Q HA 0.030 4.350 4.340 -0.035 0.000 0.207 135 Q C 1.578 177.644 176.000 0.110 0.000 0.970 135 Q CA 1.042 56.986 55.803 0.236 0.000 0.888 135 Q CB -0.169 28.655 28.738 0.143 0.000 0.951 135 Q HN 0.758 nan 8.270 nan 0.000 0.469 136 L N 0.388 121.672 121.223 0.102 0.000 2.418 136 L HA 0.015 4.334 4.340 -0.035 0.000 0.218 136 L C 0.813 177.704 176.870 0.034 0.000 1.125 136 L CA 0.024 54.892 54.840 0.045 0.000 0.835 136 L CB -0.064 42.020 42.059 0.041 0.000 0.953 136 L HN -0.005 nan 8.230 nan 0.000 0.454 137 D N 0.537 120.999 120.400 0.102 0.000 2.325 137 D HA 0.013 4.632 4.640 -0.035 0.000 0.251 137 D C 0.705 176.947 176.300 -0.097 0.000 1.196 137 D CA 0.038 54.093 54.000 0.091 0.000 0.866 137 D CB 1.066 42.026 40.800 0.267 0.000 1.101 137 D HN -0.008 nan 8.370 nan 0.000 0.476 138 Q N 2.758 122.470 119.800 -0.147 0.000 2.360 138 Q HA 0.091 4.410 4.340 -0.035 0.000 0.202 138 Q C 0.296 176.095 176.000 -0.336 0.000 0.915 138 Q CA 0.116 55.754 55.803 -0.276 0.000 0.943 138 Q CB 0.291 28.939 28.738 -0.149 0.000 1.064 138 Q HN 0.516 nan 8.270 nan 0.000 0.511 139 N N 0.435 119.000 118.700 -0.224 0.000 2.336 139 N HA 0.004 4.724 4.740 -0.035 0.000 0.189 139 N C 0.001 175.367 175.510 -0.239 0.000 1.113 139 N CA 0.101 53.046 53.050 -0.176 0.000 0.858 139 N CB 0.503 38.973 38.487 -0.028 0.000 0.970 139 N HN 0.359 nan 8.380 nan 0.000 0.471 140 W N 0.601 121.628 121.300 -0.455 0.000 2.639 140 W HA 0.528 5.169 4.660 -0.032 0.000 0.347 140 W C -0.654 175.471 176.519 -0.658 0.000 1.067 140 W CA -0.409 56.699 57.345 -0.396 0.000 1.218 140 W CB 0.433 29.781 29.460 -0.187 0.000 1.393 140 W HN -0.130 nan 8.180 nan 0.000 0.557 141 H N 2.080 121.269 119.070 0.198 0.000 2.928 141 H HA 0.552 5.106 4.556 -0.003 0.000 0.371 141 H C -1.378 174.070 175.328 0.201 0.000 1.186 141 H CA -0.941 55.114 56.048 0.012 0.000 1.134 141 H CB 2.926 32.672 29.762 -0.028 0.000 1.824 141 H HN 0.353 nan 8.280 nan 0.000 0.554 142 L N 1.033 122.399 121.223 0.239 0.000 2.376 142 L HA 0.672 4.992 4.340 -0.035 0.000 0.275 142 L C -0.052 176.887 176.870 0.114 0.000 0.987 142 L CA 0.312 55.280 54.840 0.213 0.000 0.828 142 L CB 1.297 43.512 42.059 0.260 0.000 1.249 142 L HN 0.977 nan 8.230 nan 0.000 0.409 143 G N 3.329 112.179 108.800 0.084 0.000 2.356 143 G HA2 0.272 4.211 3.960 -0.035 0.000 0.281 143 G HA3 0.272 4.211 3.960 -0.035 0.000 0.281 143 G C -2.098 172.820 174.900 0.031 0.000 1.246 143 G CA -0.668 44.457 45.100 0.043 0.000 0.889 143 G HN 0.669 nan 8.290 nan 0.000 0.486 144 L N 0.849 122.087 121.223 0.023 0.000 2.331 144 L HA 0.757 5.076 4.340 -0.035 0.000 0.278 144 L C -0.293 176.591 176.870 0.023 0.000 1.106 144 L CA -0.377 54.481 54.840 0.029 0.000 0.824 144 L CB 0.537 42.631 42.059 0.059 0.000 1.142 144 L HN 0.391 nan 8.230 nan 0.000 0.443 145 I N 5.314 125.892 120.570 0.013 0.000 2.406 145 I HA 0.546 4.695 4.170 -0.035 0.000 0.290 145 I C -0.166 175.935 176.117 -0.027 0.000 0.999 145 I CA -0.674 60.629 61.300 0.005 0.000 1.124 145 I CB 1.742 39.750 38.000 0.014 0.000 1.289 145 I HN 0.791 nan 8.210 nan 0.000 0.441 146 A N 4.725 127.535 122.820 -0.016 0.000 2.305 146 A HA 0.800 5.099 4.320 -0.035 0.000 0.322 146 A C -0.232 177.415 177.584 0.104 0.000 1.187 146 A CA -0.325 51.693 52.037 -0.032 0.000 0.825 146 A CB 0.899 19.894 19.000 -0.009 0.000 1.164 146 A HN 0.649 nan 8.150 nan 0.000 0.498 147 T N 0.742 115.301 114.554 0.009 0.000 2.885 147 T HA 0.788 5.117 4.350 -0.035 0.000 0.285 147 T C 0.156 174.731 174.700 -0.209 0.000 1.019 147 T CA 0.024 62.125 62.100 0.003 0.000 1.010 147 T CB 1.887 70.738 68.868 -0.029 0.000 1.022 147 T HN 1.323 nan 8.240 nan 0.000 0.466 148 G N 0.262 108.943 108.800 -0.199 0.000 2.673 148 G HA2 0.457 4.396 3.960 -0.035 0.000 0.292 148 G HA3 0.457 4.396 3.960 -0.035 0.000 0.292 148 G C -1.150 173.714 174.900 -0.059 0.000 1.450 148 G CA -0.639 44.243 45.100 -0.364 0.000 0.837 148 G HN 0.500 nan 8.290 nan 0.000 0.505 149 D N 0.463 120.830 120.400 -0.054 0.000 2.870 149 D HA 0.401 5.021 4.640 -0.035 0.000 0.241 149 D C 0.179 176.507 176.300 0.046 0.000 1.234 149 D CA 0.506 54.505 54.000 -0.001 0.000 0.844 149 D CB 0.198 40.980 40.800 -0.031 0.000 1.051 149 D HN 0.198 nan 8.370 nan 0.000 0.469 150 S N -0.295 115.463 115.700 0.096 0.000 2.564 150 S HA 0.373 4.823 4.470 -0.035 0.000 0.274 150 S C -0.926 173.777 174.600 0.172 0.000 1.124 150 S CA -0.788 57.495 58.200 0.137 0.000 0.869 150 S CB 1.660 64.953 63.200 0.154 0.000 1.105 150 S HN 0.182 nan 8.310 nan 0.000 0.472 151 F N 3.175 123.130 119.950 0.009 0.000 2.390 151 F HA 0.507 5.024 4.527 -0.018 0.000 0.361 151 F C -0.280 175.520 175.800 -0.001 0.000 1.124 151 F CA -0.508 57.476 58.000 -0.026 0.000 1.149 151 F CB 0.415 39.359 39.000 -0.094 0.000 1.160 151 F HN 0.275 nan 8.300 nan 0.000 0.501 152 V N 6.532 126.190 119.914 -0.427 0.000 2.470 152 V HA 0.429 4.528 4.120 -0.035 0.000 0.276 152 V C 0.445 176.267 176.094 -0.453 0.000 1.040 152 V CA 0.151 62.258 62.300 -0.323 0.000 1.008 152 V CB 0.474 32.138 31.823 -0.266 0.000 0.990 152 V HN 0.913 nan 8.190 nan 0.000 0.477 153 A N 4.219 126.934 122.820 -0.175 0.000 3.415 153 A HA 0.763 5.062 4.320 -0.035 0.000 0.244 153 A C 0.187 177.772 177.584 0.001 0.000 0.988 153 A CA 0.209 52.200 52.037 -0.077 0.000 0.991 153 A CB 0.425 19.490 19.000 0.109 0.000 1.240 153 A HN 1.285 nan 8.150 nan 0.000 0.541 154 G N 0.033 108.821 108.800 -0.019 0.000 2.503 154 G HA2 0.335 4.274 3.960 -0.035 0.000 0.305 154 G HA3 0.335 4.274 3.960 -0.035 0.000 0.305 154 G C -0.114 174.778 174.900 -0.014 0.000 1.575 154 G CA -0.592 44.521 45.100 0.022 0.000 0.890 154 G HN 0.033 nan 8.290 nan 0.000 0.612 155 N N 0.659 119.353 118.700 -0.010 0.000 2.289 155 N HA -0.103 4.616 4.740 -0.035 0.000 0.184 155 N C 1.358 176.851 175.510 -0.029 0.000 1.016 155 N CA 1.149 54.182 53.050 -0.028 0.000 0.872 155 N CB 0.231 38.701 38.487 -0.027 0.000 0.973 155 N HN 0.632 nan 8.380 nan 0.000 0.433 156 D N 0.925 121.314 120.400 -0.018 0.000 2.097 156 D HA -0.158 4.461 4.640 -0.035 0.000 0.195 156 D C 1.840 178.127 176.300 -0.022 0.000 0.989 156 D CA 1.038 55.027 54.000 -0.018 0.000 0.827 156 D CB 0.020 40.817 40.800 -0.005 0.000 0.966 156 D HN 0.342 nan 8.370 nan 0.000 0.456 157 K N 0.685 121.073 120.400 -0.021 0.000 2.155 157 K HA -0.041 4.258 4.320 -0.035 0.000 0.203 157 K C 2.292 178.855 176.600 -0.061 0.000 1.052 157 K CA 0.401 56.670 56.287 -0.030 0.000 0.948 157 K CB 0.000 32.482 32.500 -0.030 0.000 0.728 157 K HN 0.054 nan 8.250 nan 0.000 0.448 158 I N 1.296 121.825 120.570 -0.068 0.000 2.179 158 I HA -0.269 3.880 4.170 -0.035 0.000 0.242 158 I C 2.007 178.091 176.117 -0.055 0.000 1.088 158 I CA 1.485 62.740 61.300 -0.075 0.000 1.357 158 I CB -0.216 37.743 38.000 -0.068 0.000 1.051 158 I HN 0.279 nan 8.210 nan 0.000 0.409 159 E N 0.889 121.059 120.200 -0.051 0.000 2.110 159 E HA -0.209 4.121 4.350 -0.035 0.000 0.193 159 E C 2.335 178.891 176.600 -0.074 0.000 0.988 159 E CA 1.256 57.622 56.400 -0.056 0.000 0.804 159 E CB -0.184 29.483 29.700 -0.054 0.000 0.745 159 E HN 0.519 nan 8.360 nan 0.000 0.458 160 A N 1.234 124.017 122.820 -0.062 0.000 1.902 160 A HA -0.169 4.130 4.320 -0.035 0.000 0.217 160 A C 2.175 179.737 177.584 -0.035 0.000 1.181 160 A CA 1.066 53.059 52.037 -0.073 0.000 0.623 160 A CB -0.545 18.451 19.000 -0.006 0.000 0.818 160 A HN 0.132 nan 8.150 nan 0.000 0.443 161 I N -0.611 119.977 120.570 0.031 0.000 2.252 161 I HA -0.254 3.895 4.170 -0.035 0.000 0.245 161 I C 2.371 178.584 176.117 0.160 0.000 1.102 161 I CA 1.518 62.905 61.300 0.144 0.000 1.385 161 I CB -0.277 37.706 38.000 -0.028 0.000 1.064 161 I HN 0.281 nan 8.210 nan 0.000 0.414 162 K N 0.647 121.073 120.400 0.043 0.000 2.209 162 K HA -0.135 4.164 4.320 -0.035 0.000 0.204 162 K C 2.233 178.809 176.600 -0.039 0.000 1.048 162 K CA 1.634 57.942 56.287 0.035 0.000 0.940 162 K CB -0.170 32.327 32.500 -0.005 0.000 0.729 162 K HN 0.401 nan 8.250 nan 0.000 0.451 163 S N 0.356 115.958 115.700 -0.162 0.000 2.423 163 S HA -0.147 4.302 4.470 -0.035 0.000 0.231 163 S C 1.669 176.040 174.600 -0.382 0.000 1.014 163 S CA 0.825 58.844 58.200 -0.300 0.000 0.965 163 S CB -0.296 62.641 63.200 -0.437 0.000 0.785 163 S HN 0.328 nan 8.310 nan 0.000 0.495 164 H N -0.307 118.662 119.070 -0.169 0.000 2.451 164 H HA 0.338 4.873 4.556 -0.036 0.000 0.294 164 H C -0.378 174.590 175.328 -0.600 0.000 1.028 164 H CA 0.407 56.223 56.048 -0.387 0.000 1.349 164 H CB 0.048 29.596 29.762 -0.356 0.000 1.444 164 H HN 0.503 nan 8.280 nan 0.000 0.538 165 F N 2.080 122.139 119.950 0.182 0.000 2.660 165 F HA 0.267 4.771 4.527 -0.038 0.000 0.352 165 F C -1.706 174.148 175.800 0.089 0.000 1.257 165 F CA -2.009 56.089 58.000 0.163 0.000 1.200 165 F CB 1.611 40.732 39.000 0.202 0.000 1.473 165 F HN -0.075 nan 8.300 nan 0.000 0.561 166 P HA -0.203 nan 4.420 nan 0.000 0.218 166 P C 0.497 177.850 177.300 0.088 0.000 1.146 166 P CA 1.587 64.736 63.100 0.081 0.000 0.813 166 P CB 0.354 32.072 31.700 0.031 0.000 0.778 167 E N -0.326 119.950 120.200 0.126 0.000 2.465 167 E HA 0.089 4.418 4.350 -0.035 0.000 0.191 167 E C 0.474 177.125 176.600 0.085 0.000 1.053 167 E CA -0.382 56.070 56.400 0.085 0.000 0.869 167 E CB 0.195 29.939 29.700 0.074 0.000 0.977 167 E HN 0.043 nan 8.360 nan 0.000 0.483 168 V N 1.790 121.777 119.914 0.122 0.000 2.599 168 V HA -0.085 4.015 4.120 -0.035 0.000 0.300 168 V C 1.004 177.111 176.094 0.021 0.000 1.034 168 V CA 0.497 62.847 62.300 0.084 0.000 1.115 168 V CB 0.455 32.340 31.823 0.104 0.000 0.934 168 V HN 0.264 nan 8.190 nan 0.000 0.485 169 L N 5.967 127.190 121.223 -0.000 0.000 2.286 169 L HA 0.510 4.829 4.340 -0.035 0.000 0.203 169 L C 0.850 177.693 176.870 -0.046 0.000 1.068 169 L CA 0.894 55.708 54.840 -0.045 0.000 0.811 169 L CB -0.086 41.942 42.059 -0.052 0.000 0.989 169 L HN 0.780 nan 8.230 nan 0.000 0.467 170 A N -0.137 122.673 122.820 -0.016 0.000 2.594 170 A HA 0.661 4.960 4.320 -0.035 0.000 0.291 170 A C -1.238 176.349 177.584 0.004 0.000 1.105 170 A CA -0.428 51.603 52.037 -0.010 0.000 0.694 170 A CB 1.853 20.857 19.000 0.007 0.000 1.291 170 A HN -0.105 nan 8.150 nan 0.000 0.410 171 V N -1.087 118.828 119.914 0.001 0.000 2.823 171 V HA 0.998 5.097 4.120 -0.035 0.000 0.312 171 V C -0.759 175.361 176.094 0.042 0.000 1.072 171 V CA -0.538 61.779 62.300 0.029 0.000 0.937 171 V CB 1.101 32.911 31.823 -0.021 0.000 1.013 171 V HN 1.250 nan 8.190 nan 0.000 0.430 172 E N 3.733 123.983 120.200 0.083 0.000 2.368 172 E HA 0.606 4.936 4.350 -0.035 0.000 0.257 172 E C -0.438 176.219 176.600 0.095 0.000 1.022 172 E CA -0.879 55.570 56.400 0.082 0.000 0.886 172 E CB 1.607 31.354 29.700 0.078 0.000 1.740 172 E HN 0.467 nan 8.360 nan 0.000 0.456 173 M N -0.278 119.372 119.600 0.083 0.000 2.347 173 M HA 0.317 4.777 4.480 -0.035 0.000 0.302 173 M C -0.169 176.166 176.300 0.058 0.000 1.051 173 M CA 0.323 55.667 55.300 0.072 0.000 0.988 173 M CB 0.552 33.197 32.600 0.075 0.000 1.475 173 M HN 0.493 nan 8.290 nan 0.000 0.530 174 E N -0.678 119.551 120.200 0.048 0.000 2.576 174 E HA 0.204 4.533 4.350 -0.035 0.000 0.214 174 E C 1.757 178.356 176.600 -0.001 0.000 0.859 174 E CA 0.416 56.835 56.400 0.032 0.000 1.399 174 E CB -0.052 29.668 29.700 0.032 0.000 1.374 174 E HN 0.320 nan 8.360 nan 0.000 0.718 175 G N 1.632 110.426 108.800 -0.010 0.000 2.586 175 G HA2 -0.355 3.584 3.960 -0.035 0.000 0.218 175 G HA3 -0.355 3.584 3.960 -0.035 0.000 0.218 175 G C 1.639 176.463 174.900 -0.127 0.000 1.216 175 G CA 1.561 46.634 45.100 -0.045 0.000 0.786 175 G HN 0.371 nan 8.290 nan 0.000 0.583 176 A N 0.680 123.371 122.820 -0.214 0.000 2.015 176 A HA 0.351 4.651 4.320 -0.035 0.000 0.219 176 A C 2.763 180.031 177.584 -0.526 0.000 1.163 176 A CA 2.121 53.876 52.037 -0.471 0.000 0.646 176 A CB -0.585 17.903 19.000 -0.854 0.000 0.806 176 A HN 0.880 nan 8.150 nan 0.000 0.448 177 A N 0.128 122.844 122.820 -0.174 0.000 1.873 177 A HA -0.046 4.253 4.320 -0.035 0.000 0.215 177 A C 2.082 179.588 177.584 -0.130 0.000 1.186 177 A CA 1.458 53.479 52.037 -0.026 0.000 0.616 177 A CB -0.540 18.505 19.000 0.074 0.000 0.823 177 A HN 0.474 nan 8.150 nan 0.000 0.442 178 I N -0.254 120.249 120.570 -0.111 0.000 2.315 178 I HA -0.249 3.900 4.170 -0.035 0.000 0.248 178 I C 2.926 178.956 176.117 -0.146 0.000 1.117 178 I CA 0.976 62.225 61.300 -0.085 0.000 1.404 178 I CB -0.268 37.710 38.000 -0.037 0.000 1.071 178 I HN 0.356 nan 8.210 nan 0.000 0.419 179 A N -0.031 122.643 122.820 -0.243 0.000 1.930 179 A HA -0.267 4.032 4.320 -0.035 0.000 0.217 179 A C 2.323 179.583 177.584 -0.540 0.000 1.175 179 A CA 1.654 53.516 52.037 -0.292 0.000 0.627 179 A CB -0.632 18.216 19.000 -0.254 0.000 0.815 179 A HN 0.497 nan 8.150 nan 0.000 0.443 180 Q N -0.534 118.703 119.800 -0.939 0.000 2.046 180 Q HA -0.123 4.197 4.340 -0.035 0.000 0.200 180 Q C 2.220 178.078 176.000 -0.237 0.000 0.975 180 Q CA 1.517 56.764 55.803 -0.927 0.000 0.836 180 Q CB -0.321 28.001 28.738 -0.694 0.000 0.896 180 Q HN 0.596 nan 8.270 nan 0.000 0.428 181 A N 0.753 123.476 122.820 -0.161 0.000 1.902 181 A HA -0.110 4.189 4.320 -0.035 0.000 0.217 181 A C 2.267 179.841 177.584 -0.015 0.000 1.181 181 A CA 1.668 53.676 52.037 -0.049 0.000 0.623 181 A CB -0.914 18.068 19.000 -0.029 0.000 0.818 181 A HN 0.550 nan 8.150 nan 0.000 0.443 182 A N -0.963 121.844 122.820 -0.022 0.000 1.902 182 A HA -0.181 4.118 4.320 -0.035 0.000 0.217 182 A C 2.027 179.646 177.584 0.058 0.000 1.181 182 A CA 2.120 54.169 52.037 0.020 0.000 0.623 182 A CB -0.895 18.119 19.000 0.023 0.000 0.818 182 A HN 0.752 nan 8.150 nan 0.000 0.443 183 H N 0.028 119.088 119.070 -0.017 0.000 2.387 183 H HA -0.084 4.452 4.556 -0.034 0.000 0.299 183 H C 2.001 177.360 175.328 0.052 0.000 1.090 183 H CA 2.258 58.340 56.048 0.057 0.000 1.332 183 H CB -0.397 29.469 29.762 0.174 0.000 1.386 183 H HN 0.381 nan 8.280 nan 0.000 0.516 184 T N 0.294 114.854 114.554 0.009 0.000 2.915 184 T HA -0.049 4.280 4.350 -0.035 0.000 0.269 184 T C 1.697 176.361 174.700 -0.060 0.000 1.071 184 T CA 1.295 63.369 62.100 -0.042 0.000 1.132 184 T CB -0.062 68.815 68.868 0.014 0.000 0.878 184 T HN 0.285 nan 8.240 nan 0.000 0.479 185 L N 0.776 121.978 121.223 -0.035 0.000 2.607 185 L HA 0.316 4.635 4.340 -0.035 0.000 0.228 185 L C 0.878 177.729 176.870 -0.032 0.000 1.123 185 L CA -0.098 54.729 54.840 -0.022 0.000 0.890 185 L CB -0.491 41.571 42.059 0.005 0.000 1.103 185 L HN 0.360 nan 8.230 nan 0.000 0.468 186 N N 1.178 119.839 118.700 -0.065 0.000 2.740 186 N HA -0.190 4.530 4.740 -0.035 0.000 0.248 186 N C -0.641 174.858 175.510 -0.018 0.000 1.062 186 N CA -0.076 52.939 53.050 -0.058 0.000 0.704 186 N CB -0.544 37.909 38.487 -0.057 0.000 0.968 186 N HN 0.282 nan 8.380 nan 0.000 0.547 187 L N 0.917 122.141 121.223 0.001 0.000 2.329 187 L HA 0.614 4.933 4.340 -0.035 0.000 0.279 187 L C -1.842 175.029 176.870 0.003 0.000 1.014 187 L CA -1.793 53.052 54.840 0.008 0.000 0.814 187 L CB 1.562 43.639 42.059 0.028 0.000 1.257 187 L HN -0.003 nan 8.230 nan 0.000 0.424 188 P HA 0.095 nan 4.420 nan 0.000 0.269 188 P C -0.893 176.391 177.300 -0.026 0.000 1.209 188 P CA -0.025 62.998 63.100 -0.129 0.000 0.776 188 P CB 2.206 33.683 31.700 -0.371 0.000 0.876 189 V N 3.697 123.612 119.914 0.001 0.000 3.078 189 V HA 0.699 4.798 4.120 -0.035 0.000 0.311 189 V C -1.417 174.777 176.094 0.168 0.000 1.138 189 V CA -0.963 61.401 62.300 0.106 0.000 1.007 189 V CB 2.327 34.186 31.823 0.060 0.000 1.045 189 V HN 0.478 nan 8.190 nan 0.000 0.432 190 L N 4.283 125.618 121.223 0.187 0.000 2.513 190 L HA 0.800 5.120 4.340 -0.035 0.000 0.261 190 L C -1.521 175.381 176.870 0.054 0.000 0.945 190 L CA -0.145 54.779 54.840 0.139 0.000 0.848 190 L CB 2.238 44.407 42.059 0.183 0.000 1.334 190 L HN 0.469 nan 8.230 nan 0.000 0.407 191 V N 5.808 125.733 119.914 0.018 0.000 2.487 191 V HA 0.608 4.708 4.120 -0.035 0.000 0.298 191 V C -0.376 175.712 176.094 -0.010 0.000 1.028 191 V CA -0.369 61.935 62.300 0.007 0.000 0.860 191 V CB 1.801 33.629 31.823 0.009 0.000 0.991 191 V HN 0.618 nan 8.190 nan 0.000 0.427 192 I N 5.519 126.083 120.570 -0.011 0.000 2.498 192 I HA 0.683 4.832 4.170 -0.035 0.000 0.290 192 I C -0.503 175.623 176.117 0.014 0.000 1.032 192 I CA -0.705 60.587 61.300 -0.014 0.000 1.073 192 I CB 2.029 40.000 38.000 -0.048 0.000 1.251 192 I HN 0.405 nan 8.210 nan 0.000 0.426 193 R N 4.016 124.536 120.500 0.032 0.000 2.651 193 R HA 0.787 5.106 4.340 -0.035 0.000 0.278 193 R C -1.202 175.131 176.300 0.056 0.000 1.010 193 R CA -1.019 55.110 56.100 0.049 0.000 0.896 193 R CB 2.252 32.588 30.300 0.060 0.000 1.211 193 R HN 0.704 nan 8.270 nan 0.000 0.456 194 A N 3.476 126.328 122.820 0.054 0.000 2.324 194 A HA 0.645 4.944 4.320 -0.035 0.000 0.330 194 A C -0.028 177.595 177.584 0.064 0.000 1.165 194 A CA -0.719 51.347 52.037 0.047 0.000 0.813 194 A CB 0.779 19.789 19.000 0.016 0.000 1.197 194 A HN 0.515 nan 8.150 nan 0.000 0.484 195 M N 2.828 122.461 119.600 0.054 0.000 2.227 195 M HA 0.125 4.584 4.480 -0.035 0.000 0.349 195 M C 1.073 177.410 176.300 0.061 0.000 1.443 195 M CA 0.224 55.561 55.300 0.062 0.000 1.110 195 M CB 0.165 32.788 32.600 0.039 0.000 1.773 195 M HN 0.853 nan 8.290 nan 0.000 0.463 196 S N 1.222 117.017 115.700 0.159 0.000 2.511 196 S HA 0.200 4.649 4.470 -0.035 0.000 0.214 196 S C 0.004 174.834 174.600 0.383 0.000 0.997 196 S CA 0.019 58.359 58.200 0.232 0.000 0.908 196 S CB -0.110 63.260 63.200 0.284 0.000 0.803 196 S HN 0.780 nan 8.310 nan 0.000 0.504 197 D N -0.769 119.833 120.400 0.337 0.000 2.738 197 D HA 0.270 4.889 4.640 -0.035 0.000 0.308 197 D C -0.923 175.495 176.300 0.197 0.000 1.311 197 D CA -0.876 53.377 54.000 0.422 0.000 0.799 197 D CB -0.171 40.908 40.800 0.466 0.000 1.332 197 D HN -0.166 nan 8.370 nan 0.000 0.441 198 N N -0.316 118.439 118.700 0.092 0.000 2.235 198 N HA 0.326 5.045 4.740 -0.035 0.000 0.209 198 N C 0.369 175.841 175.510 -0.064 0.000 1.122 198 N CA 0.689 53.732 53.050 -0.012 0.000 0.845 198 N CB 0.803 39.249 38.487 -0.068 0.000 1.004 198 N HN 0.713 nan 8.380 nan 0.000 0.499 199 A N 0.921 123.686 122.820 -0.091 0.000 2.790 199 A HA -0.286 4.014 4.320 -0.035 0.000 0.277 199 A C 0.604 178.105 177.584 -0.140 0.000 1.435 199 A CA 1.417 53.341 52.037 -0.188 0.000 0.877 199 A CB -2.274 16.618 19.000 -0.180 0.000 1.007 199 A HN 0.642 nan 8.150 nan 0.000 0.613 200 N N -2.102 116.542 118.700 -0.094 0.000 2.823 200 N HA 0.469 5.188 4.740 -0.035 0.000 0.324 200 N C 0.639 176.152 175.510 0.004 0.000 1.336 200 N CA 0.064 53.087 53.050 -0.045 0.000 0.861 200 N CB -0.221 38.236 38.487 -0.050 0.000 1.157 200 N HN 0.317 nan 8.380 nan 0.000 0.585 201 H N -1.362 117.681 119.070 -0.046 0.000 2.460 201 H HA -0.058 4.474 4.556 -0.040 0.000 0.297 201 H C 0.778 176.107 175.328 0.002 0.000 1.103 201 H CA 1.931 57.971 56.048 -0.013 0.000 1.292 201 H CB 0.259 30.010 29.762 -0.018 0.000 1.376 201 H HN 0.695 nan 8.280 nan 0.000 0.531 202 E N -0.617 119.548 120.200 -0.058 0.000 2.474 202 E HA 0.232 4.561 4.350 -0.035 0.000 0.195 202 E C 1.898 178.486 176.600 -0.020 0.000 1.039 202 E CA 0.513 56.853 56.400 -0.099 0.000 0.881 202 E CB -0.180 29.402 29.700 -0.196 0.000 0.970 202 E HN 0.516 nan 8.360 nan 0.000 0.486 203 A N 1.658 124.506 122.820 0.047 0.000 1.917 203 A HA -0.299 4.000 4.320 -0.035 0.000 0.219 203 A C 1.928 179.826 177.584 0.522 0.000 1.182 203 A CA 1.987 54.171 52.037 0.246 0.000 0.633 203 A CB -0.875 18.184 19.000 0.098 0.000 0.819 203 A HN 0.547 nan 8.150 nan 0.000 0.448 204 N N 0.286 119.225 118.700 0.399 0.000 2.188 204 N HA -0.146 4.573 4.740 -0.035 0.000 0.184 204 N C 1.496 177.147 175.510 0.235 0.000 1.018 204 N CA 1.796 54.973 53.050 0.212 0.000 0.858 204 N CB -0.505 37.987 38.487 0.009 0.000 0.989 204 N HN 0.395 nan 8.380 nan 0.000 0.426 205 I N 0.469 121.169 120.570 0.218 0.000 2.202 205 I HA -0.116 4.034 4.170 -0.035 0.000 0.242 205 I C 2.103 178.420 176.117 0.334 0.000 1.091 205 I CA 0.672 62.103 61.300 0.219 0.000 1.368 205 I CB -1.344 36.779 38.000 0.205 0.000 1.058 205 I HN -0.091 nan 8.210 nan 0.000 0.410 206 F N 0.711 120.766 119.950 0.175 0.000 2.171 206 F HA -0.221 4.274 4.527 -0.053 0.000 0.300 206 F C 2.542 178.507 175.800 0.275 0.000 1.090 206 F CA 0.912 59.065 58.000 0.254 0.000 1.293 206 F CB -1.219 38.012 39.000 0.385 0.000 1.013 206 F HN -0.015 nan 8.300 nan 0.000 0.486 207 F N 1.312 121.496 119.950 0.391 0.000 2.095 207 F HA -0.242 4.257 4.527 -0.047 0.000 0.298 207 F C 2.240 178.109 175.800 0.116 0.000 1.104 207 F CA 1.899 60.068 58.000 0.282 0.000 1.232 207 F CB -0.544 38.628 39.000 0.287 0.000 0.987 207 F HN -0.123 nan 8.300 nan 0.000 0.475 208 D N 0.131 120.599 120.400 0.113 0.000 2.123 208 D HA -0.212 4.407 4.640 -0.035 0.000 0.196 208 D C 2.102 178.273 176.300 -0.216 0.000 0.992 208 D CA 1.646 55.614 54.000 -0.053 0.000 0.833 208 D CB -0.392 40.419 40.800 0.019 0.000 0.954 208 D HN 0.391 nan 8.370 nan 0.000 0.455 209 E N -0.573 119.449 120.200 -0.297 0.000 2.152 209 E HA -0.044 4.285 4.350 -0.035 0.000 0.192 209 E C 1.211 177.369 176.600 -0.737 0.000 0.983 209 E CA 0.748 56.785 56.400 -0.604 0.000 0.818 209 E CB -0.121 29.009 29.700 -0.950 0.000 0.758 209 E HN 0.301 nan 8.360 nan 0.000 0.467 210 F N -1.067 118.765 119.950 -0.197 0.000 2.682 210 F HA 0.211 4.728 4.527 -0.017 0.000 0.308 210 F C 1.487 177.142 175.800 -0.243 0.000 1.093 210 F CA -0.516 57.367 58.000 -0.195 0.000 1.244 210 F CB 0.282 39.192 39.000 -0.151 0.000 1.052 210 F HN 0.020 nan 8.300 nan 0.000 0.573 211 I N 1.204 121.594 120.570 -0.299 0.000 2.208 211 I HA -0.278 3.871 4.170 -0.035 0.000 0.245 211 I C 2.051 178.069 176.117 -0.166 0.000 1.097 211 I CA 1.771 62.828 61.300 -0.405 0.000 1.363 211 I CB -0.337 37.192 38.000 -0.786 0.000 1.051 211 I HN 0.129 nan 8.210 nan 0.000 0.413 212 I N 0.252 120.746 120.570 -0.127 0.000 2.179 212 I HA -0.302 3.847 4.170 -0.035 0.000 0.242 212 I C 2.385 178.483 176.117 -0.032 0.000 1.088 212 I CA 1.728 62.990 61.300 -0.063 0.000 1.357 212 I CB -0.547 37.419 38.000 -0.056 0.000 1.051 212 I HN 0.298 nan 8.210 nan 0.000 0.409 213 E N 0.919 121.116 120.200 -0.004 0.000 2.072 213 E HA -0.185 4.144 4.350 -0.035 0.000 0.191 213 E C 2.348 178.937 176.600 -0.018 0.000 0.985 213 E CA 1.251 57.654 56.400 0.006 0.000 0.801 213 E CB -0.211 29.530 29.700 0.070 0.000 0.750 213 E HN 0.502 nan 8.360 nan 0.000 0.452 214 A N 1.294 124.114 122.820 -0.000 0.000 1.877 214 A HA -0.119 4.180 4.320 -0.035 0.000 0.216 214 A C 2.459 180.034 177.584 -0.014 0.000 1.186 214 A CA 1.769 53.804 52.037 -0.003 0.000 0.620 214 A CB -1.254 17.765 19.000 0.032 0.000 0.822 214 A HN 0.364 nan 8.150 nan 0.000 0.443 215 G N -0.748 108.043 108.800 -0.015 0.000 2.422 215 G HA2 -0.262 3.677 3.960 -0.035 0.000 0.218 215 G HA3 -0.262 3.677 3.960 -0.035 0.000 0.218 215 G C 1.751 176.626 174.900 -0.042 0.000 1.146 215 G CA 1.102 46.198 45.100 -0.007 0.000 0.769 215 G HN 0.570 nan 8.290 nan 0.000 0.547 216 R N 0.150 120.602 120.500 -0.079 0.000 2.066 216 R HA 0.025 4.344 4.340 -0.035 0.000 0.232 216 R C 2.781 178.900 176.300 -0.303 0.000 1.131 216 R CA 1.096 57.073 56.100 -0.205 0.000 0.955 216 R CB -0.223 29.974 30.300 -0.172 0.000 0.851 216 R HN 0.263 nan 8.270 nan 0.000 0.432 217 R N -0.400 119.991 120.500 -0.182 0.000 2.091 217 R HA -0.111 4.209 4.340 -0.035 0.000 0.238 217 R C 2.562 178.784 176.300 -0.130 0.000 1.136 217 R CA 1.772 57.778 56.100 -0.157 0.000 0.959 217 R CB -0.423 29.825 30.300 -0.088 0.000 0.856 217 R HN 0.165 nan 8.270 nan 0.000 0.437 218 S N 0.167 115.818 115.700 -0.081 0.000 2.368 218 S HA -0.137 4.312 4.470 -0.035 0.000 0.225 218 S C 2.018 176.586 174.600 -0.054 0.000 1.030 218 S CA 1.264 59.437 58.200 -0.045 0.000 0.999 218 S CB -0.147 63.049 63.200 -0.007 0.000 0.844 218 S HN 0.460 nan 8.310 nan 0.000 0.459 219 A N 0.721 123.498 122.820 -0.071 0.000 1.969 219 A HA -0.098 4.201 4.320 -0.035 0.000 0.218 219 A C 2.103 179.661 177.584 -0.043 0.000 1.169 219 A CA 1.464 53.498 52.037 -0.004 0.000 0.635 219 A CB -0.650 18.410 19.000 0.101 0.000 0.810 219 A HN 0.701 nan 8.150 nan 0.000 0.445 220 Q N -0.481 119.148 119.800 -0.285 0.000 2.084 220 Q HA -0.122 4.197 4.340 -0.035 0.000 0.202 220 Q C 2.127 178.080 176.000 -0.079 0.000 0.978 220 Q CA 1.686 57.339 55.803 -0.251 0.000 0.844 220 Q CB -0.371 28.158 28.738 -0.349 0.000 0.898 220 Q HN 0.496 nan 8.270 nan 0.000 0.426 221 V N 1.055 120.921 119.914 -0.080 0.000 2.343 221 V HA -0.239 3.860 4.120 -0.035 0.000 0.247 221 V C 2.148 178.243 176.094 0.001 0.000 1.051 221 V CA 1.382 63.648 62.300 -0.056 0.000 1.036 221 V CB -0.509 31.268 31.823 -0.077 0.000 0.654 221 V HN 0.314 nan 8.190 nan 0.000 0.451 222 L N -0.250 120.986 121.223 0.021 0.000 2.046 222 L HA -0.106 4.214 4.340 -0.035 0.000 0.208 222 L C 2.172 179.116 176.870 0.124 0.000 1.077 222 L CA 1.842 56.737 54.840 0.092 0.000 0.747 222 L CB -0.780 41.320 42.059 0.067 0.000 0.896 222 L HN 0.272 nan 8.230 nan 0.000 0.432 223 L N 0.055 121.328 121.223 0.084 0.000 2.017 223 L HA -0.100 4.219 4.340 -0.035 0.000 0.208 223 L C 2.536 179.420 176.870 0.023 0.000 1.073 223 L CA 2.143 57.015 54.840 0.054 0.000 0.745 223 L CB -1.178 40.923 42.059 0.070 0.000 0.894 223 L HN 0.305 nan 8.230 nan 0.000 0.432 224 A N -0.990 121.846 122.820 0.026 0.000 1.908 224 A HA -0.278 4.021 4.320 -0.035 0.000 0.218 224 A C 2.264 179.865 177.584 0.028 0.000 1.181 224 A CA 1.901 53.941 52.037 0.006 0.000 0.627 224 A CB -1.183 17.811 19.000 -0.011 0.000 0.818 224 A HN 0.561 nan 8.150 nan 0.000 0.445 225 F N 0.730 120.624 119.950 -0.094 0.000 2.075 225 F HA -0.137 4.371 4.527 -0.031 0.000 0.297 225 F C 1.865 177.613 175.800 -0.087 0.000 1.113 225 F CA 1.730 59.663 58.000 -0.112 0.000 1.218 225 F CB -0.519 38.394 39.000 -0.145 0.000 0.984 225 F HN 0.137 nan 8.300 nan 0.000 0.472 226 L N 0.169 121.219 121.223 -0.289 0.000 2.131 226 L HA -0.219 4.100 4.340 -0.035 0.000 0.210 226 L C 2.331 179.105 176.870 -0.160 0.000 1.092 226 L CA 1.511 56.165 54.840 -0.309 0.000 0.759 226 L CB -0.700 41.306 42.059 -0.088 0.000 0.903 226 L HN 0.108 nan 8.230 nan 0.000 0.435 227 K N -0.261 120.067 120.400 -0.119 0.000 2.365 227 K HA -0.012 4.287 4.320 -0.035 0.000 0.199 227 K C 1.764 178.294 176.600 -0.115 0.000 1.045 227 K CA 0.936 57.163 56.287 -0.099 0.000 0.962 227 K CB 0.050 32.511 32.500 -0.066 0.000 0.759 227 K HN 0.286 nan 8.250 nan 0.000 0.469 228 A N 0.200 122.932 122.820 -0.146 0.000 2.324 228 A HA 0.077 4.376 4.320 -0.035 0.000 0.220 228 A C 1.682 179.172 177.584 -0.157 0.000 1.209 228 A CA -0.122 51.843 52.037 -0.121 0.000 0.918 228 A CB 0.041 18.997 19.000 -0.074 0.000 0.959 228 A HN 0.140 nan 8.150 nan 0.000 0.507 229 L N 0.649 121.698 121.223 -0.291 0.000 1.976 229 L HA 0.129 4.448 4.340 -0.035 0.000 0.209 229 L C 1.103 177.945 176.870 -0.046 0.000 1.071 229 L CA 2.762 57.425 54.840 -0.294 0.000 0.746 229 L CB -1.107 40.583 42.059 -0.614 0.000 0.890 229 L HN 0.816 nan 8.230 nan 0.000 0.432 230 D N 0.000 120.417 120.400 0.028 0.000 6.856 230 D HA 0.000 4.619 4.640 -0.035 0.000 0.175 230 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 230 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 230 D HN 0.000 nan 8.370 nan 0.000 0.683